(3S,4R)-3-benzyl-1-(3,4-dimethylbenzoyl)-4-methylpiperidin-4-ol

• ChemBase编号: 404546
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C22H27NO2/c1-16-9-10-19(13-17(16)2)21(24)23-12-11-22(3,25)20(15-23)14-18-7-5-4-6-8-18/h4-10,13,20,25H,11-12,14-15H2,1-3H3/t20-,22+/m0/s1
• InChIKey: HIBHTVSBCMIBIM-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-(3,4-dimethylbenzoyl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(3,4-dimethylbenzoyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-(3,4-dimethylbenzoyl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9544132
• LogD (pH = 7.4): 3.9544134
• Log P: 3.9544134
• 摩尔折射率: 102.4871 cm^3
• 极化性: 39.07627 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3